(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid

C323H409N49O72S13 — CID 158568000

About (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid

(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid (PubChem CID 158568000) has the molecular formula C323H409N49O72S13 and a molecular weight of 6546.97 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
• PubChem CID: 158568000
• Molecular Formula: C323H409N49O72S13
• Molecular Weight: 6546.97 g/mol
• Exact Mass: 6541.62
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)O)NC1=O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2csc3ccccc23)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C61H82N8O16S2.C58H69N9O11S2.C53H67N9O12S2.C53H66N8O11S3.C51H66N8O12S2.C47H59N7O10S2/c1-34(70)49-56(79)66-47(55(78)69-50(35(2)71)57(80)81)33-87-86-32-46(65-53(76)44(29-36-16-10-9-11-17-36)67-59(83)85-61(6,7)8)48(73)31-40(28-37-21-25-41(72)26-22-37)51(74)64-45(30-39-24-23-38-18-12-13-19-42(38)39)54(77)63-43(52(75)68-49)20-14-15-27-62-58(82)84-60(3,4)5;1-33(68)51-57(76)66-49(56(75)64-47(58(77)78)28-39-30-61-44-16-8-7-15-42(39)44)32-80-79-31-48(65-53(72)43(60)26-34-11-3-2-4-12-34)50(70)29-38(25-35-18-22-40(69)23-19-35)52(71)63-46(27-37-21-20-36-13-5-6-14-41(36)37)55(74)62-45(54(73)67-51)17-9-10-24-59;1-28(63)45-52(72)60-43(51(71)62-46(29(2)64)53(73)74)27-76-75-26-42(59-48(68)38(55)22-34-25-56-39-12-6-5-11-37(34)39)44(66)24-33(21-30-14-18-35(65)19-15-30)47(67)58-41(23-32-17-16-31-9-3-4-10-36(31)32)50(70)57-40(49(69)61-45)13-7-8-20-54;1-29(62)45-52(70)59-42(51(69)61-46(30(2)63)53(71)72)28-75-74-27-41(58-48(66)38(55)22-31-12-4-3-5-13-31)43(64)25-34(23-35-26-73-44-18-9-8-16-37(35)44)47(65)57-40(24-33-20-19-32-14-6-7-15-36(32)33)50(68)56-39(49(67)60-45)17-10-11-21-54;1-28(60)43-50(69)57-41(49(68)59-44(29(2)61)51(70)71)27-73-72-26-40(56-46(65)37(53)23-30-10-4-3-5-11-30)42(63)25-34(22-31-15-19-35(62)20-16-31)45(64)55-39(24-33-18-17-32-12-6-7-13-36(32)33)48(67)54-38(47(66)58-43)14-8-9-21-52;1-27(55)41-46(62)53-39(47(63)64)26-66-65-25-38(52-43(59)35(49)22-28-9-3-2-4-10-28)40(57)24-32(21-29-14-18-33(56)19-15-29)42(58)51-37(23-31-17-16-30-11-5-6-12-34(30)31)45(61)50-36(44(60)54-41)13-7-8-20-48/h9-13,16-19,21-22,24-26,34-35,40,43-47,49-50,70-72H,14-15,20,23,27-33H2,1-8H3,(H,62,82)(H,63,77)(H,64,74)(H,65,76)(H,66,79)(H,67,83)(H,68,75)(H,69,78)(H,80,81);2-8,11-16,18-19,21-23,30,33,38,43,45-49,51,61,68-69H,9-10,17,20,24-29,31-32,59-60H2,1H3,(H,62,74)(H,63,71)(H,64,75)(H,65,72)(H,66,76)(H,67,73)(H,77,78);3-6,9-12,14-15,17-19,25,28-29,33,38,40-43,45-46,56,63-65H,7-8,13,16,20-24,26-27,54-55H2,1-2H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,73,74);3-9,12-16,18,20,26,29-30,34,38-42,45-46,62-63H,10-11,17,19,21-25,27-28,54-55H2,1-2H3,(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,67)(H,61,69)(H,71,72);3-7,10-13,15-16,18-20,28-29,34,37-41,43-44,60-62H,8-9,14,17,21-27,52-53H2,1-2H3,(H,54,67)(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,68)(H,70,71);2-6,9-12,14-15,17-19,27,32,35-39,41,55-56H,7-8,13,16,20-26,48-49H2,1H3,(H,50,61)(H,51,58)(H,52,59)(H,53,62)(H,54,60)(H,63,64)/t34-,35-,40-,43+,44-,45-,46+,47+,49+,50+;33-,38-,43-,45+,46-,47+,48+,49+,51+;28-,29-,33-,38-,40+,41-,42+,43+,45+,46+;29-,30-,34-,38-,39+,40-,41+,42+,45+,46+;28-,29-,34-,37-,38+,39-,40+,41+,43+,44+;27-,32-,35-,36+,37-,38+,39+,41+/m111111/s1
• InChIKey: HRSKIVIAHWEKMB-PIMUPIJCSA-N
• XLogP: 10.93
• TPSA: 2016.61 Ų
• H-Bond Donors: 70
• H-Bond Acceptors: 89
• Rotatable Bonds: 102
• Heavy Atoms: 457
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6546.97
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	70
H-Bond Acceptors ≤ 10	89

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid (CID 158568000) is (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)O)NC1=O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2csc3ccccc23)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

The InChIKey is HRSKIVIAHWEKMB-PIMUPIJCSA-N. The full InChI is InChI=1S/C61H82N8O16S2.C58H69N9O11S2.C53H67N9O12S2.C53H66N8O11S3.C51H66N8O12S2.C47H59N7O10S2/c1-34(70)49-56(79)66-47(55(78)69-50(35(2)71)57(80)81)33-87-86-32-46(65-53(76)44(29-36-16-10-9-11-17-36)67-59(83)85-61(6,7)8)48(73)31-40(28-37-21-25-41(72)26-22-37)51(74)64-45(30-39-24-23-38-18-12-13-19-42(38)39)54(77)63-43(52(75)68-49)20-14-15-27-62-58(82)84-60(3,4)5;1-33(68)51-57(76)66-49(56(75)64-47(58(77)78)28-39-30-61-44-16-8-7-15-42(39)44)32-80-79-31-48(65-53(72)43(60)26-34-11-3-2-4-12-34)50(70)29-38(25-35-18-22-40(69)23-19-35)52(71)63-46(27-37-21-20-36-13-5-6-14-41(36)37)55(74)62-45(54(73)67-51)17-9-10-24-59;1-28(63)45-52(72)60-43(51(71)62-46(29(2)64)53(73)74)27-76-75-26-42(59-48(68)38(55)22-34-25-56-39-12-6-5-11-37(34)39)44(66)24-33(21-30-14-18-35(65)19-15-30)47(67)58-41(23-32-17-16-31-9-3-4-10-36(31)32)50(70)57-40(49(69)61-45)13-7-8-20-54;1-29(62)45-52(70)59-42(51(69)61-46(30(2)63)53(71)72)28-75-74-27-41(58-48(66)38(55)22-31-12-4-3-5-13-31)43(64)25-34(23-35-26-73-44-18-9-8-16-37(35)44)47(65)57-40(24-33-20-19-32-14-6-7-15-36(32)33)50(68)56-39(49(67)60-45)17-10-11-21-54;1-28(60)43-50(69)57-41(49(68)59-44(29(2)61)51(70)71)27-73-72-26-40(56-46(65)37(53)23-30-10-4-3-5-11-30)42(63)25-34(22-31-15-19-35(62)20-16-31)45(64)55-39(24-33-18-17-32-12-6-7-13-36(32)33)48(67)54-38(47(66)58-43)14-8-9-21-52;1-27(55)41-46(62)53-39(47(63)64)26-66-65-25-38(52-43(59)35(49)22-28-9-3-2-4-10-28)40(57)24-32(21-29-14-18-33(56)19-15-29)42(58)51-37(23-31-17-16-30-11-5-6-12-34(30)31)45(61)50-36(44(60)54-41)13-7-8-20-48/h9-13,16-19,21-22,24-26,34-35,40,43-47,49-50,70-72H,14-15,20,23,27-33H2,1-8H3,(H,62,82)(H,63,77)(H,64,74)(H,65,76)(H,66,79)(H,67,83)(H,68,75)(H,69,78)(H,80,81);2-8,11-16,18-19,21-23,30,33,38,43,45-49,51,61,68-69H,9-10,17,20,24-29,31-32,59-60H2,1H3,(H,62,74)(H,63,71)(H,64,75)(H,65,72)(H,66,76)(H,67,73)(H,77,78);3-6,9-12,14-15,17-19,25,28-29,33,38,40-43,45-46,56,63-65H,7-8,13,16,20-24,26-27,54-55H2,1-2H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,73,74);3-9,12-16,18,20,26,29-30,34,38-42,45-46,62-63H,10-11,17,19,21-25,27-28,54-55H2,1-2H3,(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,67)(H,61,69)(H,71,72);3-7,10-13,15-16,18-20,28-29,34,37-41,43-44,60-62H,8-9,14,17,21-27,52-53H2,1-2H3,(H,54,67)(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,68)(H,70,71);2-6,9-12,14-15,17-19,27,32,35-39,41,55-56H,7-8,13,16,20-26,48-49H2,1H3,(H,50,61)(H,51,58)(H,52,59)(H,53,62)(H,54,60)(H,63,64)/t34-,35-,40-,43+,44-,45-,46+,47+,49+,50+;33-,38-,43-,45+,46-,47+,48+,49+,51+;28-,29-,33-,38-,40+,41-,42+,43+,45+,46+;29-,30-,34-,38-,39+,40-,41+,42+,45+,46+;28-,29-,34-,37-,38+,39-,40+,41+,43+,44+;27-,32-,35-,36+,37-,38+,39+,41+/m111111/s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid?

(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid has a molecular weight of 6546.97 g/mol, XLogP of 10.93, 102 rotatable bonds, 70 hydrogen bond donors, and 89 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-(1-benzothiophen-3-ylmethyl)-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxylic acid;(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16R,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 158568000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).